Chemometrically assisted evaluation of isatine derivatives’ chromatographic and computational descriptors

Abstract The first phase of the evaluation of the biological profile of novel isatin derivatives included the theoretical verification of their drug-likeness and lead-likeness properties. In the second phase, chromatographic parameters (R M 0, m and C 0) were determined using RPTLC in the presence of four different organic modifiers. Linear regression and multivariate analysis were used to examine the correlation between chromatographic parameters, as assumed measures of lipophilicity of the investigated isatine derivatives, computer-derived logP values, drug-likeness and lead-likeness descriptors, as well as ecotoxicity parameters. The obtained relationships indicated that the agreement of studied bioactivity parameters of isatin derivatives is conditioned by the polarity of the substituent present in the molecule, and to a lesser extent by its electronic effects. Graphical Abstract